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Potentials of mean force in acidic proton transfer reactions in constrained geometries

Autor
Marti, J.
Tipus d'activitat
Article en revista
Revista
Molecular simulation
Data de publicació
2016-10-17
Volum
43
Número
2
Pàgina inicial
134
Pàgina final
140
DOI
https://doi.org/10.1080/08927022.2016.1239824 Obrir en finestra nova
Projecte finançador
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/97725 Obrir en finestra nova
URL
http://www.tandfonline.com/doi/full/10.1080/08927022.2016.1239824 Obrir en finestra nova
Resum
Free energy barriers associated with the transfer of an excess proton in water and related to the potentials of mean force in proton transfer episodes have been computed in a wide range of thermodynamic states, from low-density amorphous ices to high-temperature liquids under the critical point for unconstrained and constrained systems. The latter were represented by set-ups placed inside hydrophobic graphene slabs at the nanometric scale allocating a few water layers, namely one or two in the n...
Citació
Marti, J. Potentials of mean force in acidic proton transfer reactions in constrained geometries. "Molecular simulation", 17 Octubre 2016, vol. 43, núm. 2, p. 134-140.
Paraules clau
constrained water, potential of mean force, proton transfer
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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